methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate

C36H42N10O2 — CID 175147638

IUPACmethyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C36H42N10O2/c1-23-17-37-35(41-26-19-39-45(21-26)28-10-6-4-7-11-28)43-32(23)30-15-14-25(34(47)48-3)16-31(30)33-24(2)18-38-36(44-33)42-27-20-40-46(22-27)29-12-8-5-9-13-29/h14-22,28-29H,4-13H2,1-3H3,(H,37,41,43)(H,38,42,44)
InChIKeyZDEFAAZZTGMZIN-UHFFFAOYSA-N
MW646.80 g/mol
LogP7.89
Rot. Bonds9

About methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate

methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate (PubChem CID 175147638) has the molecular formula C36H42N10O2 and a molecular weight of 646.80 g/mol. Its IUPAC name is methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate
PubChem CID175147638
Molecular FormulaC36H42N10O2
Molecular Weight646.80 g/mol
Exact Mass646.35
IUPAC Namemethyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c1
InChIInChI=1S/C36H42N10O2/c1-23-17-37-35(41-26-19-39-45(21-26)28-10-6-4-7-11-28)43-32(23)30-15-14-25(34(47)48-3)16-31(30)33-24(2)18-38-36(44-33)42-27-20-40-46(22-27)29-12-8-5-9-13-29/h14-22,28-29H,4-13H2,1-3H3,(H,37,41,43)(H,38,42,44)
InChIKeyZDEFAAZZTGMZIN-UHFFFAOYSA-N
XLogP7.89
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate with MolForge

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Related Compounds

methyl 2,4-bis[2-[[1-[1-(tert-butylcarbamoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoate
CID 175147818
3-[2-[[1-(4-hydroxycyclohexyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 171472779
N-(1-cyanocyclopropyl)-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928146
N-(cyanomethyl)-4-[5-methyl-2-[[1-(oxan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 154930950
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(cyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154928116
N-[(1-cyanocyclopropyl)methyl]-4-[2-[(1-cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930907
tert-butyl 4-[4-[[4-[4-(cyanomethylcarbamoyl)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 156781748
N-(1-cyanopropyl)-2-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzamide
CID 175144357
4-[5-methyl-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenol
CID 155204644
1-[4-[4-[[4-(3-fluoro-4-hydroxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 155203801
4-cyclopropyl-3-[2-[(1-cyclopropylpyrazol-4-yl)amino]quinazolin-6-yl]-N-(4-methyl-2,3-dihydro-1H-inden-1-yl)benzamide
CID 167640341
N-[(1S)-1-cyanoethyl]-4-[2-[[1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzamide
CID 154930840

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate?
The IUPAC name of methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate (CID 175147638) is methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate.
What is the SMILES notation for methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate?
The canonical SMILES for methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate is COC(=O)c1ccc(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c(-c2nc(Nc3cnn(C4CCCCC4)c3)ncc2C)c1.
What is the InChIKey of methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate?
The InChIKey is ZDEFAAZZTGMZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N10O2/c1-23-17-37-35(41-26-19-39-45(21-26)28-10-6-4-7-11-28)43-32(23)30-15-14-25(34(47)48-3)16-31(30)33-24(2)18-38-36(44-33)42-27-20-40-46(22-27)29-12-8-5-9-13-29/h14-22,28-29H,4-13H2,1-3H3,(H,37,41,43)(H,38,42,44).
What are the key properties of methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate?
methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate has a molecular weight of 646.80 g/mol, XLogP of 7.89, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-bis[2-[(1-cyclohexylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]benzoate is sourced from PubChem (CID 175147638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).